cafenstrole_CONF41_octanol

Title:	cafenstrole_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368516
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF41_octanol
S	1.141682	1.189147	-1.079825
O	0.823986	2.357187	-0.274246
O	1.450888	1.389749	-2.486084
O	-3.690579	-2.118352	0.136865
N	-3.820776	-0.045661	1.048990
N	-2.084182	-0.653755	-0.450271
N	-1.190906	0.272370	-0.105095
N	-0.526886	-0.810142	-1.955562
C	2.416119	0.225153	-0.294238
C	3.249622	-0.597139	-1.079881
C	2.575098	0.313788	1.102519
C	4.523383	-1.137000	0.925935
C	4.292995	-1.252826	-0.437875
C	3.642507	-0.370799	1.673620
C	-0.290827	0.140876	-1.035238
C	3.101972	-0.862407	-2.554347
C	1.674283	1.056558	2.052478
C	-4.979552	-0.444382	1.850267
C	-3.538092	1.391162	1.042568
C	-3.275618	-0.985899	0.281299
C	5.687642	-1.824720	1.565829
C	-1.666598	-1.303660	-1.557936
C	-6.289513	-0.343965	1.089515
C	-2.718213	1.843726	2.234735
H	4.944970	-1.884457	-1.030203
H	3.779628	-0.305774	2.746512
H	-4.828598	-1.454882	2.226698
H	-5.002541	0.209741	2.722024
H	-3.063930	1.682132	0.109771
H	-4.507173	1.893702	1.051451
H	3.712827	-1.724093	-2.818780
H	2.078816	-1.090068	-2.846571
H	3.444343	-0.025470	-3.161101
H	1.822276	2.133931	2.007412
H	0.617022	0.859189	1.880922
H	1.898450	0.741163	3.070306
H	6.613147	-1.282142	1.361195
H	5.575867	-1.885069	2.647535
H	5.817927	-2.835448	1.178404
H	-2.222630	-2.097280	-2.030627
H	-6.315997	-1.022249	0.236935
H	-7.118011	-0.605097	1.748665
H	-6.467229	0.669218	0.726010
H	-1.734010	1.378706	2.244978
H	-2.580684	2.925038	2.193760
H	-3.216952	1.613288	3.177434

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O3	1.453759
S1	O2	1.454031
S1	C9	1.780624
S1	C15	1.775653
O4	C20	1.214703
N5	C19	1.464381
N5	C18	1.464167
N5	C20	1.330637
N6	C22	1.350435
N6	C20	1.437023
N6	N7	1.332215
N7	C15	1.300999
N8	C22	1.304074
N8	C15	1.344305
C9	C11	1.408567
C9	C10	1.410009
C10	C13	1.389505
C10	C16	1.505396
C11	C14	1.390747
C11	C17	1.505190
C12	C14	1.386376
C12	C13	1.387974
C12	C21	1.495969
C13	H25	1.083920
C14	H26	1.083572
C16	H32	1.088151
C16	H31	1.088839
C16	H33	1.088959
C17	H35	1.089122
C17	H36	1.088898
C17	H34	1.088423
C18	H27	1.088852
C18	C23	1.518165
C18	H28	1.090122
C19	H30	1.091670
C19	H29	1.086095
C19	C24	1.516007
C21	H37	1.092165
C21	H39	1.090249
C21	H38	1.089139
C22	H40	1.078166
C23	H41	1.089800
C23	H42	1.090448
C23	H43	1.090990
C24	H45	1.090793
C24	H44	1.088579
C24	H46	1.091111

Solvation input


CPCM Dielectric	-0.03583163Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94797750	Eh
Nuclear Repulsion	2358.10189130	Eh
Electronic Energy	-3824.04986880	Eh
One Electron Energy	-6690.57964113	Eh
Two Electron Energy	2866.52977233	Eh
Potential Energy	-2926.43122159	Eh
Kinetic Energy	1460.48324409	Eh
Virial Ratio	2.00374173
Dispersion correction	-0.023863107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.50940	5.73005	-0.77935
y	-1.68981	0.72067	-0.96914
z	17.93510	-15.65627	2.27883
μ [Debye]			6.59874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9479775	Eh
Final Single Point Energy	-1465.97184061
CPCM Dielectric	-0.03583163	Eh
Nuclear Repulsion	2358.1018913	Eh
Dispersion correction	-0.023863107	Eh

Report data

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